CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187778_s0_p0 (102182)

Formula C₃₈H₇₄NO₇P

MW 687.98

InChIKey BNFYHUQRGBJYBF-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 120

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.81

logP 11.9597

PSA 127.12

MR 200.905

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.08026

PM7_Total_Energy_ev -8100.25947

PM7_Electronic_Energy_ev -102542.08626

PM7_Dipole_Debye 4.0747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 683.74

PM7_COSMO_Volue_cubic_ang 1006.32

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.6330843757107116

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,30,33,37H,3-11,13,15-29,31-32,34-36,39H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,30,33,37H,3-11,13,15-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b14-12-,33-30-/t37-/m1/s1

AuxInfo 1/1/N:7,6,13,12,19,18,23,14,26,8,28,1,30,2,32,9,33,31,29,27,15,25,20,21,24,16,22,10,17,3,11,34,4,35,36,37,38,5,39,40,41,42,43,45,46,44,47/E:(41,42)/F:7,6,13,12,19,18,23,14,26,8,28,1,30,2,32,9,33,31,29,27,15,25,20,21,24,16,22,10,17,3,11,34,4,35,36,37,38,5,39,40,42,41,43,45,46,44,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31s32;;s34;;;s36s37;s34;d5;;;s4s36;s5s38;s35;s37;d41s42s45s46;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s42;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2.5,4.3301,0;-11.4545,-3.1603,0;-.5,.866,0;0,-1.7321,0;1.5359,-10.6603,0;3,-6.9282,0;-2,3.4641,0;-10.5885,-3.6603,0;-1,1.7321,0;.5,-2.5981,0;.6699,-10.1603,0;2.5,-6.0622,0;-1.5,2.5981,0;-9.7224,-4.1603,0;1,-3.4641,0;-.1962,-9.6603,0;2,-5.1962,0;-8.8564,-4.6603,0;1.5,-4.3301,0;-1.0622,-9.1603,0;-7.9904,-5.1603,0;-1.9282,-8.6603,0;-7.1244,-5.6603,0;-2.7942,-8.1603,0;-6.2583,-6.1603,0;-3.6603,-7.6603,0;-5.3923,-6.6603,0;-4.5263,-7.1603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;2.4019,-11.6603,0;3.701,-10.9103,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-11.2045,-2.7272,0;-11.7045,-3.5933,0;-11.8875,-2.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.7859,-10.2272,0;1.2859,-11.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.8385,-4.0933,0;-10.3385,-3.2272,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;.9199,-9.7272,0;.4199,-10.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.9724,-4.5933,0;-9.4724,-3.7272,0;1.433,-3.2141,0;.567,-3.7141,0;.0538,-9.2272,0;-.4462,-10.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-9.1064,-5.0933,0;-8.6064,-4.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;-.8122,-8.7272,0;-1.3122,-9.5933,0;-8.2404,-5.5933,0;-7.7404,-4.7272,0;-1.6782,-8.2272,0;-2.1782,-9.0933,0;-7.3744,-6.0933,0;-6.8744,-5.2272,0;-2.5442,-7.7272,0;-3.0442,-8.5933,0;-6.5083,-6.5933,0;-6.0083,-5.7272,0;-3.4103,-7.2272,0;-3.9103,-8.0933,0;-5.6423,-7.0933,0;-5.1423,-6.2272,0;-4.2763,-6.7272,0;-4.7763,-7.5933,0;6.5311,-4.3122,0;5.6651,-4.8122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.8481,-3.2631,0;5.0981,-3.6962,0;8.5981,-8.0263,0;

Duplicates ChEBI187778_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.sdf

Formula	C₃₈H₇₄NO₇P
MW	687.98
InChIKey	BNFYHUQRGBJYBF-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	120
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.81
logP	11.9597
PSA	127.12
MR	200.905
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.08026
PM7_Total_Energy_ev	-8100.25947
PM7_Electronic_Energy_ev	-102542.08626
PM7_Dipole_Debye	4.0747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	683.74
PM7_COSMO_Volue_cubic_ang	1006.32
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.6330843757107116
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-1-enoxy]ethyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,30,33,37H,3-11,13,15-29,31-32,34-36,39H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h12,14,30,33,37H,3-11,13,15-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b14-12-,33-30-/t37-/m1/s1
AuxInfo	1/1/N:7,6,13,12,19,18,23,14,26,8,28,1,30,2,32,9,33,31,29,27,15,25,20,21,24,16,22,10,17,3,11,34,4,35,36,37,38,5,39,40,41,42,43,45,46,44,47/E:(41,42)/F:7,6,13,12,19,18,23,14,26,8,28,1,30,2,32,9,33,31,29,27,15,25,20,21,24,16,22,10,17,3,11,34,4,35,36,37,38,5,39,40,42,41,43,45,46,44,47/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;s1;s2;s3;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15;s16;s17;s19;s20s22;s21;s23;s25;s26;s27;s28;s29;s30;s31s32;;s34;;;s36s37;s34;d5;;;s4s36;s5s38;s35;s37;d41s42s45s46;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s42;/rC:;-.5,-.866,0;2.4019,-11.1603,0;3.2679,-10.6603,0;3.5,-7.7942,0;-2.5,4.3301,0;-11.4545,-3.1603,0;-.5,.866,0;0,-1.7321,0;1.5359,-10.6603,0;3,-6.9282,0;-2,3.4641,0;-10.5885,-3.6603,0;-1,1.7321,0;.5,-2.5981,0;.6699,-10.1603,0;2.5,-6.0622,0;-1.5,2.5981,0;-9.7224,-4.1603,0;1,-3.4641,0;-.1962,-9.6603,0;2,-5.1962,0;-8.8564,-4.6603,0;1.5,-4.3301,0;-1.0622,-9.1603,0;-7.9904,-5.1603,0;-1.9282,-8.6603,0;-7.1244,-5.6603,0;-2.7942,-8.1603,0;-6.2583,-6.1603,0;-3.6603,-7.6603,0;-5.3923,-6.6603,0;-4.5263,-7.1603,0;6.0981,-4.5622,0;6.5981,-5.4282,0;4.134,-9.1603,0;5.866,-8.1603,0;5,-8.6603,0;5.5981,-3.6962,0;3,-8.6603,0;8.4641,-6.6603,0;8.0981,-8.0263,0;3.2679,-9.6603,0;4.5,-7.7942,0;7.0981,-6.2942,0;6.732,-7.6603,0;7.5981,-7.1603,0;.5,0,0;-1,-.866,0;2.4019,-11.6603,0;3.701,-10.9103,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-11.2045,-2.7272,0;-11.7045,-3.5933,0;-11.8875,-2.9103,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.7859,-10.2272,0;1.2859,-11.0933,0;2.567,-7.1782,0;3.433,-6.6782,0;-1.567,3.7141,0;-2.433,3.2141,0;-10.8385,-4.0933,0;-10.3385,-3.2272,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;.9199,-9.7272,0;.4199,-10.5933,0;2.067,-6.3122,0;2.933,-5.8122,0;-1.067,2.8481,0;-1.933,2.3481,0;-9.9724,-4.5933,0;-9.4724,-3.7272,0;1.433,-3.2141,0;.567,-3.7141,0;.0538,-9.2272,0;-.4462,-10.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;-9.1064,-5.0933,0;-8.6064,-4.2272,0;1.933,-4.0801,0;1.067,-4.5801,0;-.8122,-8.7272,0;-1.3122,-9.5933,0;-8.2404,-5.5933,0;-7.7404,-4.7272,0;-1.6782,-8.2272,0;-2.1782,-9.0933,0;-7.3744,-6.0933,0;-6.8744,-5.2272,0;-2.5442,-7.7272,0;-3.0442,-8.5933,0;-6.5083,-6.5933,0;-6.0083,-5.7272,0;-3.4103,-7.2272,0;-3.9103,-8.0933,0;-5.6423,-7.0933,0;-5.1423,-6.2272,0;-4.2763,-6.7272,0;-4.7763,-7.5933,0;6.5311,-4.3122,0;5.6651,-4.8122,0;7.0311,-5.1782,0;6.1651,-5.6782,0;4.384,-9.5933,0;3.884,-8.7272,0;5.616,-7.7272,0;6.116,-8.5933,0;5.25,-9.0933,0;5.8481,-3.2631,0;5.0981,-3.6962,0;8.5981,-8.0263,0;
Duplicates	ChEBI187778_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187778_s0_p0.sdf